Compound Detail
CHEMBL1321179
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Basic Information
| ChEMBL ID | CHEMBL1321179 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PMIBEPLMHZSRRL-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
327.2
MW (Da)
2.00
ALogP
4
HBA
0
HBD
49.9
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.46
EC50 1 meas. best 5.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein RecA CHEMBL1741171 | EC50 | 5.84 | 5.84 | 1460.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.46 | 5.325 | 3480.0 | 2 |
| Bcl-2-related protein A1 CHEMBL1293239 | IC50 | 5.2 | 5.135 | 6370.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein RecA | EC50 | = | 1460.0 | nM | 5.84 | PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... | - |
| Unchecked | IC50 | = | 3480.0 | nM | 5.46 | PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... | - |
| Bcl-2-related protein A1 | IC50 | = | 6370.0 | nM | 5.2 | PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibito... | - |
| Unchecked | IC50 | = | 6480.0 | nM | 5.19 | PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co... | - |
| Bcl-2-related protein A1 | IC50 | = | 8470.0 | nM | 5.07 | PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay f... | - |
Data from ChEMBL 36 via Core Engine